Hi,
I am new to NWchem, I have a system of 28 atoms and I am getting "Grid integrated density: ********************" error , please check the attached input file and the log file. I will appreciate if someone could help me to solve this problem. Thank you
INPUT FILE:
Title "Properties: val1 Method: PBE0 "
Memory 2048 mb
Start val1_A
Charge 0
Geometry Units Bohr nocenter noautoz noautosym
C1 0.01819428 1.33551660 0.55703831
C2 0.46992383 1.34869933 3.38873034
O1 0.64620692 2.86188041 4.75477169
H1 2.01541544 0.96987352 0.17368661
H2 1.14716572 0.10845893 0.46974053
H3 0.49538789 3.22217934 0.23574332
N1 3.58683410 3.65179721 8.36336976
C3 5.00761513 5.86119680 9.09198385
H4 1.66516985 3.92918631 8.22375113
H5 4.54814905 7.49447942 7.85212896
H6 7.07896647 5.52989949 8.96059876
H7 4.57805774 6.41708427 11.07215401
N2 2.08185632 0.41427140 4.31474332
C4 2.72555368 0.67887083 6.97642048
C5 4.60982403 1.42044277 7.64109381
O2 6.89901164 1.05879835 7.48872520
H8 3.11104078 1.53953142 3.11056079
H9 0.98846842 0.40655943 8.14971167
C6 3.82956940 3.36944569 7.58866903
C7 4.46733302 3.63555879 10.44046586
C8 1.90714359 5.46306177 6.87216052
H10 5.59116630 3.65053865 6.45362212
H11 5.21381069 5.54755520 10.89966360
H12 2.79934559 3.28724072 11.67346671
H13 5.96231226 2.26740285 11.00407285
H14 2.66180567 7.38089177 7.29560654
H15 1.44411726 5.44475033 4.82209317
H16 0.09369639 5.25668858 7.91888353
End
Basis "ao basis" Spherical
C1 library augccpVTZ
C2 library augccpVTZ
O1 library augccpVTZ
H1 library augccpVTZ
N1 library augccpVTZ
C3 library augccpVTZ
H2 library augccpVTZ
H3 library augccpVTZ
N2 library augccpVTZ
C4 library augccpVTZ
C5 library augccpVTZ
O2 library augccpVTZ
H4 library augccpVTZ
H5 library augccpVTZ
C6 library augccpVTZ
C7 library augccpVTZ
H6 library augccpVTZ
H7 library augccpVTZ
End
set lindep:tol 1e5
dft
direct
grid fine
iterations 60
convergence energy 1e6
xc PBE0
Mult 1
CS00
end
task dft energy
OUTPUT ERROR:
Superposition of Atomic Density Guess

Sum of atomic energies: 567.54530139
Nonvariational initial energy

Total energy = 575.124897
1e energy = 2278.536402
2e energy = 942.933390
HOMO = 0.300906
LUMO = 0.011433
Time after variat. SCF: 174.5
Time prior to 1st pass: 174.5
Grid_pts file = /global/cscratch1/sd/akdas/val1_023949/val1_A.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 18 Max. recs in file = 44054384
Grid integrated density: ********************
Requested integration accuracy: 0.10E06
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 40.15 40153332
Stack Space remaining (MW): 67.10 67103284
convergence iter energy DeltaE RMSDens Diiserr time
      
d= 0,ls=0.0,diis 1 NaN NaN 1.24D+02 6.99D+01 388.7
Grid integrated density: ********************
Requested integration accuracy: 0.10E06
d= 0,ls=0.5,diis 2 NaN NaN 3.05D+00 1.08D+02 622.0
Grid integrated density: ********************
Requested integration accuracy: 0.10E06
d= 0,ls=0.5,diis 3 NaN NaN 2.28D+00 6.92D+01 855.9
